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A Primer about Machine Learning in Catalysis – A Tutorial with Code

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Based on a well‐edited dataset from literature by Schmack et al.[1] this manuscript provides a tutorial‐like introduction to Machine Learning (ML) and Data Science (DS) based on the actual programming code… Click to show full abstract

Based on a well‐edited dataset from literature by Schmack et al.[1] this manuscript provides a tutorial‐like introduction to Machine Learning (ML) and Data Science (DS) based on the actual programming code in the Python programming language. The study will not only try to illustrate a ML workflow, but will also show important tasks like hyperparameter tuning and data pre‐processing which often cover much of the time of an actual study. Moreover, the study spans from classical ML methods to Deep Learning with Neural Networks.

Keywords: machine; catalysis tutorial; machine learning; code; learning catalysis; primer machine

Journal Title: ChemCatChem
Year Published: 2020

Link to full text (if available)


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